3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide

C11H14BrClN2O4S2 — CID 63922300

IUPAC3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H14BrClN2O4S2/c12-11-9(14)4-7(13)5-10(11)21(18,19)15-8-2-1-3-20(16,17)6-8/h4-5,8,15H,1-3,6,14H2
InChIKeyBZRDYCOXBXSMEY-UHFFFAOYSA-N
MW417.73 g/mol
LogP1.54
Rot. Bonds3

About 3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide

3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide (PubChem CID 63922300) has the molecular formula C11H14BrClN2O4S2 and a molecular weight of 417.73 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
PubChem CID63922300
Molecular FormulaC11H14BrClN2O4S2
Molecular Weight417.73 g/mol
Exact Mass415.93
IUPAC Name3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H14BrClN2O4S2/c12-11-9(14)4-7(13)5-10(11)21(18,19)15-8-2-1-3-20(16,17)6-8/h4-5,8,15H,1-3,6,14H2
InChIKeyBZRDYCOXBXSMEY-UHFFFAOYSA-N
XLogP1.54
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.73
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,6-dichloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63921899
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide
CID 63923877
3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 62955842
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 63923380
3-amino-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide
CID 62956544
3-amino-5-chloro-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide
CID 103050695
3-amino-2-bromo-5-chloro-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82725620
5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide
CID 63924074
3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 62955675
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
CID 114502876

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide (CID 63922300) is 3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide is Nc1cc(Cl)cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide?
The InChIKey is BZRDYCOXBXSMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O4S2/c12-11-9(14)4-7(13)5-10(11)21(18,19)15-8-2-1-3-20(16,17)6-8/h4-5,8,15H,1-3,6,14H2.
What are the key properties of 3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide has a molecular weight of 417.73 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide is sourced from PubChem (CID 63922300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).